LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# This example demonstrates the use of various fix qeq variants with pair reaxff
# You can comment in/out various versions below
#
# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when
#    used with pair_style reaxff, provided that the QEq parameters are the same.
#
# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that
#    the QEq parameters are the same.  These two styles can also be used with
#    pair_style reaxff.

units		real
atom_style	charge

read_data	data.CHO
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  105 atoms
  read_data CPU = 0.001 seconds

pair_style	reaxff NULL checkqeq no
pair_coeff	* * ffield.reax.cho H C O
Reading potential file ffield.reax.cho with DATE: 2011-02-18

neighbor	1 bin
neigh_modify	every 1 delay 0 check yes

group    	type1 type 1
60 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
group    	type2 type 2
25 atoms in group type2
compute   	charge2 type2 property/atom q
compute   	q2 type2 reduce ave c_charge2
group    	type3 type 3
20 atoms in group type3
compute   	charge3 type3 property/atom q
compute   	q3 type3 reduce ave c_charge3
variable   	qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3

thermo_style  	custom step pe c_q1 c_q2 c_q3 v_qtot
thermo     	1

velocity  	all create 300.0 1281937
fix		1 all nve

fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax
#fix             2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1
#fix             2 all qeq/point 1 10.0 1e-6 400 param.qeq1
#fix             2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1

timestep	0.25

run		10

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11
  ghost atom cutoff = 11
  binsize = 5.5, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 14.54 | 14.54 | 14.54 Mbytes
   Step         PotEng          c_q1           c_q2           c_q3          v_qtot    
         0  -10226.557      0.095633909   -0.15658753    -0.091167311   -2.8865799e-15
         1  -10225.799      0.095650157   -0.15662321    -0.091171465    5.3290705e-15
         2  -10223.656      0.095669727   -0.15666713    -0.091175264   -2.8865799e-15
         3  -10220.276      0.095691262   -0.15671593    -0.09117887     4.6629367e-15
         4  -10215.894      0.095714037   -0.15676816    -0.091181914    4.4408921e-16
         5  -10210.804      0.095733939   -0.15681378    -0.091184589   -3.9968029e-15
         6  -10205.342      0.09575102    -0.15685378    -0.091185835   -3.5527137e-15
         7  -10199.848      0.095762356   -0.1568802     -0.091186815    2.220446e-15 
         8  -10194.646      0.095766731   -0.15689071    -0.091186805   -3.9968029e-15
         9  -10190.016      0.095761083   -0.15687817    -0.091185537   -2.6645353e-15
        10  -10186.168      0.095747444   -0.15684695    -0.091183644   -1.5543122e-15
Loop time of 0.013327 on 1 procs for 10 steps with 105 atoms

Performance: 16.208 ns/day, 1.481 hours/ns, 750.359 timesteps/s, 78.788 katom-step/s
97.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.010565   | 0.010565   | 0.010565   |   0.0 | 79.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 2.3272e-05 | 2.3272e-05 | 2.3272e-05 |   0.0 |  0.17
Output  | 0.00023198 | 0.00023198 | 0.00023198 |   0.0 |  1.74
Modify  | 0.0024913  | 0.0024913  | 0.0024913  |   0.0 | 18.69
Other   |            | 1.529e-05  |            |       |  0.11

Nlocal:            105 ave         105 max         105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            512 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           3417 ave        3417 max        3417 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3417
Ave neighs/atom = 32.542857
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
